N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 738237
• Molecular Formular: C11H12F3N5S
• Molecular Mass: 303.3066896
• Monoisotopic Mass: 303.07655107
• SMILES: c1(n(ccn1)C)SCCNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: Cn1ccnc1SCCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5S/c1-19-6-4-17-10(19)20-7-5-16-9-15-3-2-8(18-9)11(12,13)14/h2-4,6H,5,7H2,1H3,(H,15,16,18)
• InChIKey: PEYVUJHQOMTCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.246296
• LogD (pH = 7.4): 2.4218109
• Log P: 2.424707
• Molar Refractivity: 72.8397 cm^3
• Polarizability: 25.836565 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.8
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6